MMsINC Database Search


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MMsINC code: MMs00945946

Type: Neutral
Formula: C₂₁H₁₅Cl₂N₃O₂

SMILES:

ClC=1C=Cc2n(C=1)c(Nc1cc3OCCOc3cc1)c(n2)-c1ccc(Cl)cc1

InChI:

InChI=1/C21H15Cl2N3O2/c22-14-3-1-13(2-4-14)20-21(26-12-15(23)5-8-19(26)25-20)24-16-6-7-17-18(11-16)28-10-9-27-17/h1-8,11-12,24H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.34 kcal/mol

Physical Properties
Molecular Weight: 412.276 g/mol	logS: -6.7572	SlogP: 5.8912	Reactive groups: 0

Topological Properties
Globularity: 0.0681167	Sterimol/B1: 3.56085	Sterimol/B2: 3.88167	Sterimol/B3: 5.98426
Sterimol/B4: 9.6428	Sterimol/L: 14.904

Surface and Volume Properties
Accessible surface: 630.996	Positive charged surface: 321.455	Negative charged surface: 309.541	Volume: 356.5
Hydrophobic surface: 582.714	Hydrophilic surface: 48.282

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.